Compound Detail
CHEMBL176489
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Basic Information
| ChEMBL ID | CHEMBL176489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROAWFYCFJHYCMG-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
352.8
MW (Da)
2.26
ALogP
7
HBA
2
HBD
105.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL1809 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.4 | hr | Mus musculus |
| T1/2 | 1.9 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against Dihydrofolate reductase of Escherichia coli | 7035668 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7035668 | 10.1021/jm00140a005 | Unchecked | 44 |
| 7035668 | 10.1021/jm00140a005 | Mus musculus | 12 |
| 7035668 | 10.1021/jm00140a005 | Dihydrofolate reductase | 10 |
| 7035668 | 10.1021/jm00140a005 | Staphylococcus aureus | 3 |
| 7035668 | 10.1021/jm00140a005 | Escherichia coli | 3 |
| 7035668 | 10.1021/jm00140a005 | Streptococcus pyogenes | 2 |
| 7035668 | 10.1021/jm00140a005 | Proteus vulgaris | 2 |
| 7035668 | 10.1021/jm00140a005 | Klebsiella pneumoniae | 2 |
Data from ChEMBL 36 via Core Engine